2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H27N3O8 — CID 71182505

IUPAC2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)n1cc(C)nn1
InChIInChI=1S/C15H27N3O8/c1-3-9(20)11(21)8(18-4-7(2)16-17-18)6-25-15-14(24)13(23)12(22)10(5-19)26-15/h4,8-15,19-24H,3,5-6H2,1-2H3/t8-,9+,10?,11-,12?,13?,14?,15?/m0/s1
InChIKeyXOBGREUYICBSKU-SUEFJNSGSA-N
MW377.39 g/mol
LogP-2.92
Rot. Bonds8

About 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71182505) has the molecular formula C15H27N3O8 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71182505
Molecular FormulaC15H27N3O8
Molecular Weight377.39 g/mol
Exact Mass377.18
IUPAC Name2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)n1cc(C)nn1
InChIInChI=1S/C15H27N3O8/c1-3-9(20)11(21)8(18-4-7(2)16-17-18)6-25-15-14(24)13(23)12(22)10(5-19)26-15/h4,8-15,19-24H,3,5-6H2,1-2H3/t8-,9+,10?,11-,12?,13?,14?,15?/m0/s1
InChIKeyXOBGREUYICBSKU-SUEFJNSGSA-N
XLogP-2.92
TPSA170.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500377.39
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
CID 164799894
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 70987444
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73389096
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71182505) is 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)n1cc(C)nn1.
What is the InChIKey of 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XOBGREUYICBSKU-SUEFJNSGSA-N. The full InChI is InChI=1S/C15H27N3O8/c1-3-9(20)11(21)8(18-4-7(2)16-17-18)6-25-15-14(24)13(23)12(22)10(5-19)26-15/h4,8-15,19-24H,3,5-6H2,1-2H3/t8-,9+,10?,11-,12?,13?,14?,15?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 377.39 g/mol, XLogP of -2.92, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-methyltriazol-1-yl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71182505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).